ITCMDBv1
IngredientID 3845

3alpha-hydroxy-5beta-androstan-17-one

C19H30O2

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3845
Core Entity Id
7460
Source Entity Count
1
Preferred Name
3alpha-hydroxy-5beta-androstan-17-one
Name En
Pubchem Id
5880
Smiles Canonical
C[C@]12CC[CH]C[C@H]1CC[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
Molecular Formula
C19H30O2
Molecular Weight
290.4470
Inchikey
QGXBDMJGAMFCBF-BNSUEQOYSA-N
Inchi
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
Isomeric Smiles
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Cas Id
Ob Score
Mol Logp
3.9591
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.7330
Polar Surface Area
17.0700
Molecular Volume
254.1600
Alogp
4.8250

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3Alpha-Hydroxy-5Beta-Androstan-17-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3alpha-Hydroxy-5beta-androstan-17-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-hydroxy-5beta-androstan-17-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-hydroxy-5beta-androstan-17-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AbeI musk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3alpha-Etiocholanolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-Etiocholanolone
Role
alias
Source
HERB_v2
Preferred
No
Name
3α-hydroxy-5β-androstan-17-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Isoandrosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isoandrosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
5.beta.-Androsterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
53-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
53-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Androsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Aetiocholanolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Aetiocholanolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etiocholan-3alpha-ol-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Etiocholan-3alpha-ol-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Etiocholanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Etiocholanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
etiocholanolone
Role
alias
Source
HERB_v2
Preferred
No
Name
etiocholanolone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

麝香SHE XIANGAbeI musk3alpha-Etiocholanolone3α-hydroxy-5β-androstan-17-one5-Isoandrosterone5.beta.-Androsterone53-42-95beta-AndrosteroneAetiocholanoloneEtiocholan-3alpha-ol-17-oneEtiocholanoneetiocholanolone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007948
Npass
NPC213178
Tcmid
311429779
Sym Map
SMIT21315
Pub Chem
5880
Tcmbank
TCMBANKIN048083
Itcmdb Generated
ITX-INGREDIENT-9EE5EF4CF645

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.2037
Jx
1.65324
Jy
1.66268
Bic
0.69874
Cic
1.11822
Phi
2.89171
Sic
0.74126
Log D
4.825
Sc 0
20
Sc 1
23
Sc 2
37
Type
Other ingredients
Alog P
4.825
Chi 0
13.9578
Chi 1
9.55531
Chi 2
9.4256
In Ch I
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
Mol Wt
290.447
Pmi X
75.8809
Energy
40.17
Sc 3 C
13
Sc 3 P
56
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=O)C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H]) O[H]
Zagreb
120
Chi 3 C
2.10577
Chi 3 P
9.05736
Chi V 0
13.2887
Chi V 1
9.08871
Chi V 2
8.8207
Kappa 1
13.6484
Kappa 2
4.49671
Kappa 3
1.75637
Mol Log P
3.959100000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
82.139
Chi 3 Ch
0
Dipole X
-2.31821
Dipole Y
-3.57912
Dipole Z
-0.1987
Iac Mean
1.0855
In Ch Ikey
QGXBDMJGAMFCBF-BNSUEQOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
麝香
Admet Bbb
1.063
Chi V 3 C
1.90835
Chi V 3 P
8.29228
Es Sum D O
12.367
Es Sum T N
0
E Adj Equ
308.905
E Adj Mag
459.5
Hba Count
1
Hbd Count
0
Iac Total
54.2755
Jurs Rasa
0.897
Jurs Rncg
0.29943
Jurs Rncs
13.1542
Jurs Rpcg
0.79276
Jurs Rpcs
2.68062
Jurs Rpsa
0.10299
Jurs Sasa
426.507
Jurs Tasa
382.578
Jurs Tpsa
43.9299
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
66.8948
Shadow Xz
54.7168
Shadow Yz
31.2844
Shadow Nu
2.07142
Tcm Name2
SHE XIANG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3966.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.2689
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.341
Kappa 2 Am
4.33506
Kappa 3 Am
1.67944
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.594
Es Sum S Ch3
4.922
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-339.558
Jurs Dpsa 3
30.5246
Jurs Fnsa 1
0.89806
Jurs Fnsa 2
-0.89692
Jurs Fnsa 3
-0.06982
Jurs Fpsa 1
0.10193
Jurs Fpsa 2
0.01781
Jurs Fpsa 3
0.00175
Jurs Pnsa 1
383.033
Jurs Pnsa 2
-382.541
Jurs Pnsa 3
-29.7768
Jurs Ppsa 1
43.4747
Jurs Ppsa 3
0.74778
Jurs Wnsa 1
163.366
Jurs Wnsa 2
-163.156
Jurs Wnsa 3
-12.7
Jurs Wpsa 1
18.5423
Jurs Wpsa 3
0.31893
Num Pi Bonds
0
Tcm Name En
AbeI musk
Admet Psa 2 D
17.3
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
13.389
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.539
Es Sum Sss Nh
0
Es Sum Ssss C
0.687
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.825
Admet Ext Ppb
1.59755
Drug Likeness
0.733
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.62166
Shadow Xyfrac
0.73119
Shadow Xzfrac
0.68076
Shadow Yzfrac
0.70833
Strain Energy
8.05
Es Count Ss Ch2
10
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
274.23
Molecular Sasa
471.416
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9031
Shadow Ylength
7.09028
Shadow Zlength
6.22911
Admet Bbb Level
0
Isomeric Smiles
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Molecular Savol
399.316
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.98673
Admet Solubility
-6.476
Canonical Smiles
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Herb Alias Names
etiocholanolone53-42-95-IsoandrosteroneAetiocholanoloneEtiocholan-3alpha-ol-17-oneEtiocholanone5beta-Androsterone3alpha-Etiocholanolone5.beta.-Androsterone
Minimized Energy
32.12
Molecular Volume
254.16
Molecular Weight
274.441
Num Macro Chains
0
Molecular Formula
C19H30O2
Molecular Formula
C19H30O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.847
Admet Ext Hepatotoxic
-7.97199
Admet Unknown Alog P98
0
Molecular Surface Area
292.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.092
Admet Ext Ppb Applicability#Md
7.2521
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6154
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.058
Admet Ext Hepatotoxic Applicability#Md
7.62116
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.044027
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.95807